(1S,5R)-3-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 519699
• 分子式: C16H22N6OS
• 平均质量: 346.45048
• 单一同位素质量: 346.15758035
• SMILES: N1(C(=O)[C@@H]2CN(Cc3nc(nn3C)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: Cc1nc(n(n1)C)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C16H22N6OS/c1-11-18-15(20(2)19-11)8-21-5-12-3-4-14(7-21)22(16(12)23)6-13-9-24-10-17-13/h9-10,12,14H,3-8H2,1-2H3/t12-,14+/m0/s1
• InChIKey: YKWVEGCUXZXJJG-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2,4-triazol-3-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.14995132
• LogD (pH = 7.4): 0.47497794
• Log P: 0.49317342
• 摩尔折射率: 103.4731 cm^3
• 极化性: 35.05178 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.14
• LOG S: -2.92
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4